[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol

C25H23N3O — CID 153463021

IUPAC[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol
SMILES[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(Cc3ccccc3CO)c2cc1C
InChIInChI=1S/C25H23N3O/c1-16-11-25-21(12-24(16)27-3)22(20-9-6-10-23(26)17(20)2)14-28(25)13-18-7-4-5-8-19(18)15-29/h4-12,14,29H,13,15,26H2,1-2H3
InChIKeyUSPNKHXFFHZDBY-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.60
Rot. Bonds4

About [2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol

[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol (PubChem CID 153463021) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is [2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol
PubChem CID153463021
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol
SMILES[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(Cc3ccccc3CO)c2cc1C
InChIInChI=1S/C25H23N3O/c1-16-11-25-21(12-24(16)27-3)22(20-9-6-10-23(26)17(20)2)14-28(25)13-18-7-4-5-8-19(18)15-29/h4-12,14,29H,13,15,26H2,1-2H3
InChIKeyUSPNKHXFFHZDBY-UHFFFAOYSA-N
XLogP5.60
TPSA55.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Indole-3-Carbinol
CID 3712
Indole, 14
CID 44473055
2-[2-(1H-indol-3-yl)ethylamino]-1-phenylethanol
CID 4035295
2-(1-phenyl-1H-indol-3-yl)ethan-1-ol
CID 775713
1H-indol-4-ylmethanol
CID 2773457
(1-methyl-1H-indol-4-yl)methanol
CID 17608739
1-(1-methyl-1H-indol-3-yl)-2-(1-piperidinyl)ethanol
CID 315014
(1-Benzyl-1h-indol-3-yl)methanol
CID 402633
[1-(4-methylbenzyl)-1H-indol-3-yl]methanol
CID 900428
4-[1-(2-Dimethylamino-ethyl)-1H-indol-6-yl]-tetrahydro-pyran-4-ol
CID 9817415
2-(1H-indol-1-yl)-1-phenylethanol
CID 11842267
[1-[[3-(Trifluoromethyl)phenyl]methyl]indol-3-yl]methanol
CID 16738801

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol?
The IUPAC name of [2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol (CID 153463021) is [2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol.
What is the SMILES notation for [2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol?
The canonical SMILES for [2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol is [C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(Cc3ccccc3CO)c2cc1C.
What is the InChIKey of [2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol?
The InChIKey is USPNKHXFFHZDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O/c1-16-11-25-21(12-24(16)27-3)22(20-9-6-10-23(26)17(20)2)14-28(25)13-18-7-4-5-8-19(18)15-29/h4-12,14,29H,13,15,26H2,1-2H3.
What are the key properties of [2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol?
[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol has a molecular weight of 381.48 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol is sourced from PubChem (CID 153463021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).